Back to Search Start Over

Hydrogen Atoms on Zigzag Graphene Nanoribbons: Chemistry and Magnetism Meet at the Edge

Authors :
Michele Pizzochero
Efthimios Kaxiras
Publication Year :
2022
Publisher :
arXiv, 2022.

Abstract

Although the unconventional $\pi$-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the addition of a hydrogen atom $-$ the simplest yet the most experimentally relevant adsorbate $-$ to zigzag graphene nanoribbons (ZGNRs). We show that the $\pi$-magnetism governs the chemistry of ZGNRs, giving rise to a site-dependent reactivity of the carbon atoms and driving the hydrogenation process to the nanoribbon edges. Conversely, the chemisorbed hydrogen atom governs the $\pi$-magnetism of ZGNRs, acting as a spin-$\frac{1}{2}$ paramagnetic center in the otherwise antiferromagnetic ground state and spin-polarizing the charge carriers at the band extrema. Our findings establish a comprehensive picture of the peculiar interplay between chemistry and magnetism that emerges at the zigzag edges of graphene.

Details

Database :
OpenAIRE
Accession number :
edsair.doi.dedup.....ef412d39bec03a519713b415f71a044f
Full Text :
https://doi.org/10.48550/arxiv.2201.10482